mirror of https://gitlab.com/QEF/q-e.git
122 lines
9.8 KiB
Plaintext
122 lines
9.8 KiB
Plaintext
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
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-6.35 0.0000095 -6.7238576 6.8165514 0.0926938
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-6.24 0.0000029 -6.7258318 6.8220962 0.0962644
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-6.14 0.0000115 -6.7164077 6.8162728 0.0998651
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-6.03 0.0000008 -6.6955855 6.7990251 0.1034396
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-5.93 0.0000085 -6.6633652 6.7703990 0.1070338
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-5.82 0.0000049 -6.6197466 6.7303626 0.1106160
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-5.72 0.0000069 -6.5647299 6.6789309 0.1142010
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-5.61 0.0000050 -6.4983150 6.6161073 0.1177923
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-5.50 0.0000055 -6.4205019 6.5418702 0.1213683
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-5.40 0.0000096 -6.3312906 6.4562576 0.1249670
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-5.29 0.0000025 -6.2306812 6.3592181 0.1285369
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-5.19 0.0000103 -6.1186736 6.2508126 0.1321390
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-5.08 0.0000043 -5.9952679 6.1309759 0.1357080
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-4.97 0.0000109 -5.8604640 5.9997721 0.1393080
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-4.87 0.0000055 -5.7142620 5.8571433 0.1428813
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-4.76 0.0000108 -5.5566618 5.7031361 0.1464743
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-4.66 0.0000088 -5.3876635 5.5377195 0.1500560
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-4.55 0.0000094 -5.2072671 5.3609059 0.1536388
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-4.45 0.0000157 -5.0154726 5.1727030 0.1572304
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-4.34 0.0000134 -4.8122801 4.9730832 0.1608032
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-4.23 0.0000229 -4.5976896 4.7620922 0.1644027
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-4.13 0.0000187 -4.3717011 4.5396696 0.1679684
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-4.02 0.0000308 -4.1343148 4.3058858 0.1715711
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-3.92 0.0000317 -3.8855307 4.0606659 0.1751352
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-3.81 0.0000509 -3.6253489 3.8040833 0.1787344
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-3.70 0.0000666 -3.3537697 3.5360724 0.1823027
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-3.60 0.0000865 -3.0707935 3.2566850 0.1858914
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-3.49 0.0001156 -2.7764206 2.9658882 0.1894676
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-3.39 0.0001440 -2.4706515 2.6636923 0.1930408
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-3.28 0.0002122 -2.1534868 2.3501117 0.1966249
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-3.18 0.0002929 -1.8249276 2.0251071 0.2001796
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-3.07 0.0004329 -1.4849756 1.6887407 0.2037651
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-2.96 0.0005804 -1.1336331 1.3409316 0.2072986
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-2.86 0.0007933 -0.7709029 0.9817735 0.2108706
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-2.75 0.0010782 -0.3967889 0.6111671 0.2143783
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-2.65 0.0015260 -0.0112964 0.2292090 0.2179127
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-2.54 0.0022172 0.3855665 -0.1641859 0.2213805
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-2.43 0.0031706 0.7937871 -0.5689525 0.2248346
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-2.33 0.0044811 1.2133480 -0.9851286 0.2282194
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-2.22 0.0061821 1.6442256 -1.4127095 0.2315161
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-2.12 0.0086772 2.0863884 -1.8516632 0.2347252
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-2.01 0.0123427 2.5397908 -2.3020597 0.2377311
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-1.91 0.0179222 3.0043652 -2.7637928 0.2405723
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-1.80 0.0258924 3.4800100 -3.2369998 0.2430101
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-1.69 0.0370263 3.9665798 -3.7215205 0.2450592
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-1.59 0.0525969 4.4638713 -4.2175266 0.2463446
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-1.48 0.0752289 4.9715988 -4.7248486 0.2467502
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-1.38 0.1095659 5.4893458 -5.2436372 0.2457086
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-1.27 0.1614653 6.0164822 -5.7737780 0.2427042
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-1.16 0.2386994 6.5520568 -6.3153294 0.2367274
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-1.06 0.3504171 7.0946593 -6.8683093 0.2263500
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-0.95 0.5146165 7.6422408 -7.4326009 0.2096399
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-0.85 0.7621471 8.1917849 -8.0084458 0.1833391
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-0.74 1.1452145 8.7387321 -8.5954400 0.1432920
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-0.64 1.7172236 9.2760675 -9.1942124 0.0818551
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-0.53 2.5204178 9.7933834 -9.8037820 -0.0103986
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-0.42 3.6158404 10.2760404 -10.4300599 -0.1540195
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-0.32 4.9345160 10.7043045 -11.0697771 -0.3654726
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-0.21 6.1472724 11.0548373 -11.6709574 -0.6161201
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-0.11 6.9465175 11.3061859 -12.1472721 -0.8410862
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0.00 7.3303117 11.4438696 -12.4234811 -0.9796116
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0.11 7.3965817 11.4607679 -12.4707697 -1.0100019
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0.21 7.0685052 11.3558164 -12.3105626 -0.9547462
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0.32 6.2663812 11.1350946 -11.9842103 -0.8491158
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0.42 5.1376488 10.8128806 -11.5373071 -0.7244265
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0.53 3.9347677 10.4092024 -11.0058947 -0.5966923
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0.64 2.8395379 9.9455552 -10.4124352 -0.4668800
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0.74 1.9617641 9.4415912 -9.7926268 -0.3510356
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0.85 1.3357969 8.9131395 -9.1798844 -0.2667449
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0.95 0.9104114 8.3716121 -8.5810668 -0.2094547
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1.06 0.6218174 7.8248046 -7.9942875 -0.1694829
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1.16 0.4256338 7.2780047 -7.4187807 -0.1407759
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1.27 0.2902020 6.7348111 -6.8547116 -0.1199006
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1.38 0.1979863 6.1976994 -6.3020513 -0.1043519
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1.48 0.1359255 5.6683583 -5.7607429 -0.0923846
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1.59 0.0946464 5.1479246 -5.2309017 -0.0829771
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1.69 0.0665897 4.6371569 -4.7123763 -0.0752194
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1.80 0.0468861 4.1365701 -4.2053356 -0.0687655
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1.91 0.0328539 3.6465247 -3.7096101 -0.0630855
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2.01 0.0228580 3.1672770 -3.2253562 -0.0580792
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2.12 0.0161012 2.6990091 -2.7524419 -0.0534328
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2.22 0.0114396 2.2418450 -2.2909670 -0.0491220
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2.33 0.0082945 1.7958699 -1.8408684 -0.0449986
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2.43 0.0059301 1.3611419 -1.4021712 -0.0410293
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2.54 0.0042230 0.9377038 -0.9748866 -0.0371829
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2.65 0.0029436 0.5255869 -0.5589711 -0.0333841
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2.75 0.0020824 0.1248145 -0.1544943 -0.0296798
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2.86 0.0015128 -0.2645978 0.2386318 -0.0259660
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2.96 0.0011021 -0.6426394 0.6203095 -0.0223299
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3.07 0.0008263 -1.0093029 0.9906376 -0.0186653
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3.18 0.0005697 -1.3645830 1.3495242 -0.0150588
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3.28 0.0004201 -1.7084754 1.6970472 -0.0114282
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3.39 0.0002768 -2.0409771 2.0331484 -0.0078287
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3.49 0.0002231 -2.3620857 2.3578626 -0.0042230
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3.60 0.0001556 -2.6717999 2.6711799 -0.0006200
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3.70 0.0001277 -2.9701188 2.9730858 0.0029670
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3.81 0.0000898 -3.2570417 3.2636169 0.0065753
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3.92 0.0000624 -3.5325679 3.5427185 0.0101506
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4.02 0.0000512 -3.7966970 3.8104581 0.0137611
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4.13 0.0000309 -4.0494288 4.0667613 0.0173326
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4.23 0.0000380 -4.2907628 4.3117031 0.0209402
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4.34 0.0000173 -4.5206992 4.5452141 0.0245149
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4.45 0.0000278 -4.7392377 4.7673525 0.0281148
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4.55 0.0000087 -4.9463784 4.9780759 0.0316975
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4.66 0.0000174 -5.1421210 5.1774079 0.0352869
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4.76 0.0000079 -5.3264656 5.3653449 0.0388793
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4.87 0.0000117 -5.4994120 5.5418707 0.0424587
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4.97 0.0000096 -5.6609604 5.7070195 0.0460591
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5.08 0.0000063 -5.8111107 5.8607424 0.0496317
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5.19 0.0000116 -5.9498628 6.0030987 0.0532359
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5.29 0.0000016 -6.0772168 6.1340238 0.0568070
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5.40 0.0000125 -6.1931727 6.2535824 0.0604097
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5.50 0.0000016 -6.2977304 6.3617150 0.0639846
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5.61 0.0000109 -6.3908898 6.4584707 0.0675809
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5.72 0.0000021 -6.4726512 6.5438147 0.0711635
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5.82 0.0000098 -6.5430144 6.6177649 0.0747506
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5.93 0.0000037 -6.6019794 6.6803216 0.0783422
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6.03 0.0000045 -6.6495462 6.7314664 0.0819202
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6.14 0.0000083 -6.6857148 6.7712342 0.0855193
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6.24 0.0000041 -6.7104853 6.7995766 0.0890913
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